4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

C58H39N5 — CID 129268919

IUPAC4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESC1=C(c2ccc(-c3ccc(-n4c(-c5cccc6ccccc56)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H39N5/c1-3-12-38(13-4-1)39-22-26-43(27-23-39)53-36-54(61-57(60-53)45-15-5-2-6-16-45)44-28-24-40(25-29-44)41-30-32-46(33-31-41)63-56-50-20-10-9-19-48(50)49-34-35-59-37-52(49)55(56)62-58(63)51-21-11-17-42-14-7-8-18-47(42)51/h1-37,57,61H
InChIKeySRWRWPXHIOAPPW-UHFFFAOYSA-N
MW805.99 g/mol
LogP14.01
Rot. Bonds7

About 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene

4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (PubChem CID 129268919) has the molecular formula C58H39N5 and a molecular weight of 805.99 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
PubChem CID129268919
Molecular FormulaC58H39N5
Molecular Weight805.99 g/mol
Exact Mass805.32
IUPAC Name4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
SMILESC1=C(c2ccc(-c3ccc(-n4c(-c5cccc6ccccc56)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C58H39N5/c1-3-12-38(13-4-1)39-22-26-43(27-23-39)53-36-54(61-57(60-53)45-15-5-2-6-16-45)44-28-24-40(25-29-44)41-30-32-46(33-31-41)63-56-50-20-10-9-19-48(50)49-34-35-59-37-52(49)55(56)62-58(63)51-21-11-17-42-14-7-8-18-47(42)51/h1-37,57,61H
InChIKeySRWRWPXHIOAPPW-UHFFFAOYSA-N
XLogP14.01
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.99
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene with MolForge

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Related Compounds

5-phenyl-4-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269108
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
4-phenyl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 129268886
4-phenyl-3-[3-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,10,13,15-heptaene
CID 163956337
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269074
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 163520908
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142487970
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The IUPAC name of 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene (CID 129268919) is 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene.
What is the SMILES notation for 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The canonical SMILES for 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is C1=C(c2ccc(-c3ccc(-n4c(-c5cccc6ccccc56)nc5c6cnccc6c6ccccc6c54)cc3)cc2)NC(c2ccccc2)N=C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
The InChIKey is SRWRWPXHIOAPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5/c1-3-12-38(13-4-1)39-22-26-43(27-23-39)53-36-54(61-57(60-53)45-15-5-2-6-16-45)44-28-24-40(25-29-44)41-30-32-46(33-31-41)63-56-50-20-10-9-19-48(50)49-34-35-59-37-52(49)55(56)62-58(63)51-21-11-17-42-14-7-8-18-47(42)51/h1-37,57,61H.
What are the key properties of 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene?
4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene has a molecular weight of 805.99 g/mol, XLogP of 14.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene is sourced from PubChem (CID 129268919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).